An Eshelby-type approach for defect energetics in carbon nanotubes

This paper presents a method for characterizing the formation energy of Stone–Wales defect transformation in deforming carbon nanotubes. A formula is derived to show that the structural energy variation consists of the change of atomic potential due to bond reconfiguration in a local defective region, and an elastic correction that represents the influence of the remaining system. The advantage of the method lies in its computational efficiency. Specifically, global optimization for the configuration of the defective tube is eliminated. We use the method to investigate the formation energy distribution in nonuniformly deforming nanotubes, and to study the energetic interaction between multiple defects. Accuracy of the method is also assessed through numerical experiments.

Keywords

Stone–Wales defect, carbon nanotube, Eshelby method

Milestones

Received: 27 February 2006

Accepted: 27 June 2006

Published: 1 April 2007

Authors

Liang Zhang
Department of Mechanical and Industrial Engineering Center for Computer Aided Design The University of Iowa Iowa City, IA 52242-1527 United States

Jia Lu
Department of Mechanical and Industrial Engineering Center for Computer Aided Design The University of Iowa Iowa City, IA 52242-1527 United States

Vol. 2, No. 2, 2007

Liang Zhang and Jia Lu

Abstract

Keywords

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Authors